Mrv1652306031606062D          

 31 32  0  0  0  0            999 V2000
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 31 11  1  0  0  0  0
 31 12  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015845

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC(Br)COC1=C(Br)C=C(C=C1Br)S(=O)(=O)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2

> <INCHI_KEY>
CWZVMVIHYSYLSI-UHFFFAOYSA-N

> <FORMULA>
C18H14Br8O4S

> <MOLECULAR_WEIGHT>
965.6

> <EXACT_MASS>
957.407984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
62.64217434119281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)benzenesulfonyl]-2-(2,3-dibromopropoxy)benzene

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
9.207222996666667

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.657659569178664

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
151.65540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)benzenesulfonyl]-2-(2,3-dibromopropoxy)benzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulphone

> <CAS>
42757-55-1

> <SYNONYMS>
Tetrabromobisphenol S bis(2,3-dibromopropyl ether)

$$$$